Molecular structure and vibrational study on 2,3-dihydro-1H-indene and its derivative 1H-indene-1,3(2H)-dione by density functional theory calculations

详细信息    查看全文

• 作者：Onkar Prasad ; Leena Sinha ; Neeraj Misra ; Vijay Narayan ; Naveen Kumar ; Jitendra Pathak
• 关键词：Anticoagulant ; Geometry optimization ; Frontier orbital energy gap ; Molecular electrostatic potential map
• 刊名：Journal of Molecular Structure: THEOCHEM
• 出版年：2010
• 出版时间：30 January 2010
• 年：2010
• 卷：940
• 期：1-3
• 页码：82-86
• 全文大小：987 K

文摘

2,3-Dihydro-1H-indene also known as indan is a simple hydrocarbon petrochemical compound, whereas its derivative 1H-indene-1,3(2H)-dione is an anticoagulant which help prevent the blood coagulation. The equilibrium geometries and harmonic frequencies of both molecules under investigation were determined and analyzed at DFT level employing the basis set 6-311, which is augmented by d and p polarization as well as diffuse functions. The skeleton of both the optimized molecules is non-planar. In general, a good agreement between experimental and calculated normal modes of vibrations has been observed. The calculated frontier orbital energy gap and the dipole moment data also support the fact that the 1H-indene-1,3(2H)-dione is the more reactive molecule and more polar than 2,3-dihydro-1H-indene molecule. The molecular electrostatic potential surface displays how the activity varies from 2,3-dihydro-1H-indene to its derivative 1H-indene-1,3(2H)-dione.